1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea

C20H23ClN4O3S — CID 11633476

IUPAC1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H23ClN4O3S/c1-20(2,3)15-10-14(18(27)25-9-8-22-16(26)11-25)17(29-15)24-19(28)23-13-6-4-12(21)5-7-13/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)(H2,23,24,28)
InChIKeyDSRMLQNKFVIYEV-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.91
Rot. Bonds3

About 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea

1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 11633476) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
PubChem CID11633476
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H23ClN4O3S/c1-20(2,3)15-10-14(18(27)25-9-8-22-16(26)11-25)17(29-15)24-19(28)23-13-6-4-12(21)5-7-13/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)(H2,23,24,28)
InChIKeyDSRMLQNKFVIYEV-UHFFFAOYSA-N
XLogP3.91
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Carbamoylamino)-5-(4-Chlorophenyl)-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide
CID 11451776
1-[5-Tert-Butyl-3-({4-[2-(Dimethylamino)ethyl]-5-Oxo-1,4-Diazepan-1-Yl}carbonyl)thiophen-2-Yl]-3-(2,3-Dichlorophenyl)urea
CID 53384644
2-({[(3,4-Dichlorophenyl)amino]carbonyl}amino)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 999758
6-(1-{[(Butan-2-YL)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)-N-[(2-chlorophenyl)methyl]hexanamide
CID 15989109
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophenyl)thiophen-2-yl)urea
CID 11303495
1-[5-Tert-butyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-3-yl]-3-(4-chlorophenyl)urea
CID 11496473
1-[5-Tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11511121
1-[5-Tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chlorophenyl)urea
CID 11546846
1-[5-Tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
CID 11547541
1-[5-Tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11568587
1-[5-Tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11569298
1-[5-Tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea
CID 11612573

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea (CID 11633476) is 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is DSRMLQNKFVIYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-20(2,3)15-10-14(18(27)25-9-8-22-16(26)11-25)17(29-15)24-19(28)23-13-6-4-12(21)5-7-13/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)(H2,23,24,28).
What are the key properties of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 434.95 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11633476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).